tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate

C34H36ClN5O4 — CID 135308096

About tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 135308096) has the molecular formula C34H36ClN5O4 and a molecular weight of 614.15 g/mol. Its IUPAC name is tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate
• PubChem CID: 135308096
• Molecular Formula: C34H36ClN5O4
• Molecular Weight: 614.15 g/mol
• Exact Mass: 613.25
• IUPAC Name: tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate
• SMILES: Cn1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCC(NC(=O)c5ccc6c(c5)CCN6C(=O)OC(C)(C)C)CC4)cc3n2)c1
• InChI: InChI=1S/C34H36ClN5O4/c1-34(2,3)44-33(43)40-16-10-21-17-22(6-8-30(21)40)31(41)36-25-11-14-39(15-12-25)32(42)23-5-7-26-27(35)19-28(37-29(26)18-23)24-9-13-38(4)20-24/h5-9,13,17-20,25H,10-12,14-16H2,1-4H3,(H,36,41)
• InChIKey: NRWOAMKAFKZEOA-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.15
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate?

The IUPAC name of tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 135308096) is tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate is Cn1ccc(-c2cc(Cl)c3ccc(C(=O)N4CCC(NC(=O)c5ccc6c(c5)CCN6C(=O)OC(C)(C)C)CC4)cc3n2)c1.

What is the InChIKey of tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate?

The InChIKey is NRWOAMKAFKZEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN5O4/c1-34(2,3)44-33(43)40-16-10-21-17-22(6-8-30(21)40)31(41)36-25-11-14-39(15-12-25)32(42)23-5-7-26-27(35)19-28(37-29(26)18-23)24-9-13-38(4)20-24/h5-9,13,17-20,25H,10-12,14-16H2,1-4H3,(H,36,41).

What are the key properties of tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate?

tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 614.15 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[1-[4-chloro-2-(1-methylpyrrol-3-yl)quinoline-7-carbonyl]piperidin-4-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 135308096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).